Computational design of molecularly imprinted polymer for direct detection of melamine in milk

Abstract

A novel protocol for use of molecularly imprinted polymer (MIP) in analysis of melamine is presented. Design of polymer for melamine has been achieved using a combination of computational techniques and laboratory trials, the former greatly reducing the duration of the latter. The compatibility and concerted effect of monomers and solvents were also investigated and discussed. Two novel open source tools were presented which are: the online polymer calculator from mipdatabase.com and the application of the Gromacs modelling suite to determine the ideal stoichiometric ratio between template and functional monomer. A c c e p t e d M a n u s c r i p t 2

Preparation of a stoichiometric molecularly imprinted polymer for auramine O and application in solid‐phase extraction

“…The cross‐linker which has the smallest binding capacity believed to be the best cross‐linker for a particular template, and most likely not to bring about non‐specific binding. Cross‐linkers are generally selected by experimental methods and computer simulations . In this work, experimental method was chosen to select cross‐linker.…”

“…The interaction between the template and functional monomer should be as strong as possible during the polymerization . Experimental method and computational modeling are used in order to evaluate the interaction between template and functional monomer. The imprinting procedure is generally based on the linkage of suitable monomers containing functional groups to template molecules by some kind of interactions.…”

Strategies for Molecular Imprinting and the Evolution of MIP Nanoparticles as Plastic Antibodies—Synthesis and Applications

“…These monomers randomly distribute over the surface of the polymer as well as in the imprinted sites and a net negative or positive charge can interact non-specifically with all species carrying the opposite charge. The optimal ratio between monomers and template can be determined empirically [78] or computationally, by using molecular modelling [14,[79][80][81]. In the case of protein imprinting, the use of monomers with strong interactions between monomers and template is not recommended.…”

Perspectives of Molecularly Imprinted Polymer-Based Drug Delivery Systems in Cancer Therapy

“…The key to achieving well-defined imprinted cavities relies on choosing the right monomers able to form a template-functional monomer complex that will "lock in place" the template molecule throughout the polymerization process [32], and to provide an optimal rigidity of the polymeric matrix. In analytical applications (separation [33][34][35][36][37] and sensing [38][39][40][41][42]), the MIPs are expectedly highly crosslinked, the rigid networks retaining the sterical and chemical complementarity of the imprinted cavities towards the template, in order to later ensure the specific rebinding of the template molecule. In drug delivery, however, other features that usually require a lower degree of cross-linking, become primordial, e.g., the controlled diffusion of drug template out of the polymer matrix, or the required morphological changes of the polymer (e.g., swelling) in response to external or internal stimuli.…”